ID: ALA2337341

Max Phase: Preclinical

Molecular Formula: C25H42N2O

Molecular Weight: 386.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](NCc3cccnc3)CC[C@]12C

Standard InChI:  InChI=1S/C25H42N2O/c1-18(2)8-6-9-19(3)21-11-13-25(5)23(28)22(12-14-24(21,25)4)27-17-20-10-7-15-26-16-20/h7,10,15-16,18-19,21-23,27-28H,6,8-9,11-14,17H2,1-5H3/t19-,21-,22+,23+,24-,25+/m1/s1

Standard InChI Key:  KDEPGQJQTLNUKN-SCXVUIJOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 386.62

Molecular Weight (Monoisotopic): 386.3297

AlogP: 5.58

#Rotatable Bonds: 8

Polar Surface Area: 45.15

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.92

CX LogP: 5.43

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.98

References

1. König M, Müller C, Bracher F..  (2013)  Stereoselective synthesis of a new class of potent and selective inhibitors of human Δ8,7-sterol isomerase.,  21  (7): [PMID:23433667] [10.1016/j.bmc.2013.01.041]

Source

Source(1):

• Scientific Literature